Combined unitary and symmetric group approach applied to low-dimensional spin systems

Abstract

A novel combined unitary and symmetric group approach is used to study the spin-1 2 Heisenberg model and related Fermionic systems in a spin-adapted representation, using a linearlyparameterised Ansatz for the many-body wave function. We show that a more compact ground state wave function representation is obtained when combining the symmetric group, Sn, in the form of permutations of the underlying lattice site ordering, with the cumulative spin-coupling based on the unitary group, U(n). In one-dimensional systems the observed compression of the wave function is reminiscent of block-spin renormalization group approaches, and allows us to study larger lattices (here taken up to 80 sites) with the spin-adapted full configuration interaction quantum Monte Carlo method, which benefits from the sparsity of the Hamiltonian matrix and the corresponding sampled eigenstates that emerge from the reordering. We find that in an optimal lattice ordering the configuration state function with highest weight already captures with high accuracy the spin-spin correlation function of the exact ground state wave function. This feature is found for more general lattice models, such as the Hubbard model, and ab initio quantum chemical models, in this work exemplified by a one-dimensional hydrogen chain. We also provide numerical evidence that the optimal lattice ordering for the unitary group approach is not generally equivalent to the optimal ordering obtained for methods based on matrix-product states, such as the density-matrix renormalization group approach.

Spin Purification in Full-CI Quantum Monte Carlo via a First-Order Penalty Approach

“…34 This strategy has been applied to exchange-coupled polynuclear transition metal clusters with a large number of localized open-shell orbitals 32−35 and to one-dimensional Heisenberg and Hubbard model Hamiltonians. 36 In the latter cases, a connection with the concept of alternancy symmetry can be envisioned. 37,38 Other sparse FCI solvers 2,39−50 could also benefit from the enhanced sparsity of the Hamiltonian and wave functions that follow the above-mentioned strategy.…”